GENERAL INFO

Title: 000036004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -602.397605040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0274 -0.4320 0.9252 1.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8883 -95.2211 -94.0449 -1.8643 4.3895 2.0933

JOB |

Energies

Energy Value Units
SCF Done: -602.397587964 Eh
Zero-point correction 0.365511 Eh
Thermal correction to Energy 0.380027 Eh
Thermal correction to Enthalpy 0.380971 Eh
Thermal correction to Gibbs Free Energy 0.323153 Eh
Sum of electronic and zero-point Energies -602.032077 Eh
Sum of electronic and thermal Energies -602.017561 Eh
Sum of electronic and thermal Enthalpies -602.016617 Eh
Sum of electronic and thermal Free Energies -602.074435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0155 -0.3381 -0.9637 1.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7772 -94.8262 -94.5644 1.3370 4.4029 -2.2358

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